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题名: Golden-rule treatment on the ClO/ClO+ electron-transfer system
作者: Yan, SH;  Bu, YX;  Qin, M;  Sun, LX;  Han, KL
关键词: electron-transfer reactivity ;  golden-rule ;  B3LYP ;  encounter-complex ;  electron coupling matrix element ;  ClO+ClO+ system
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2003-07-04
DOI: 10.1016/S0166-1280(03)00137-4
卷: 629, 页:151-163
收录类别: SCI
文章类型: Article
部门归属: 1101
项目归属: 1101
产权排名: 3;2
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The structures, properties and electron transfer reactivity of the ClO/ClO+ coupling system are studied in this paper at ab initio (HF and MP2) levels and the density functional theory (DFT: B3LYP, B3P86, B3PW91) levels employing 6311 + G(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. Investigations indicate that the results got from the B3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the B3LYP/6-311 + G(3df) method, and then the electron transfer rates are determined at this level. The electronic coupling matrix element of EC.6 is very small, only 0.03 kcal/mol, while that of EC.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. The averaged electron transfer rate is about 1.672 X 10(11) M-1 s(-1). It is indicated that the structures optimized by B3LYP method are more reliable than the results got from the other four methods. It also testified that the electronic coupling matrix element is the vital factor that significantly affects the electron transfer rate. (C) 2003 Elsevier B.V. All rights reserved.
关键词[WOS]: X = 1-4 ;  CHLORINE OXIDES ;  OZONE DEPLETION ;  AB-INITIO ;  CLO ;  MECHANISM ;  DIMER ;  CL2O2 ;  DESTRUCTION ;  SPECTRA
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000184895300017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82409
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China
3.Acad China, Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yan, SH,Bu, YX,Qin, M,et al. Golden-rule treatment on the ClO/ClO+ electron-transfer system[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2003,629:151-163.
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